3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine

C23H30FNOS — CID 154673939

IUPAC3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine
SMILESCCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccc(F)cc2)C1
InChIInChI=1S/C23H30FNOS/c1-5-7-12-23(6-2)15-25(19-10-8-18(24)9-11-19)20-13-17(3)21(26-4)14-22(20)27-16-23/h8-11,13-14H,5-7,12,15-16H2,1-4H3
InChIKeyQWCKIDRPPPFANS-UHFFFAOYSA-N
MW387.56 g/mol
LogP6.97
Rot. Bonds6

About 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine

3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine (PubChem CID 154673939) has the molecular formula C23H30FNOS and a molecular weight of 387.56 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine
PubChem CID154673939
Molecular FormulaC23H30FNOS
Molecular Weight387.56 g/mol
Exact Mass387.20
IUPAC Name3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine
SMILESCCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccc(F)cc2)C1
InChIInChI=1S/C23H30FNOS/c1-5-7-12-23(6-2)15-25(19-10-8-18(24)9-11-19)20-13-17(3)21(26-4)14-22(20)27-16-23/h8-11,13-14H,5-7,12,15-16H2,1-4H3
InChIKeyQWCKIDRPPPFANS-UHFFFAOYSA-N
XLogP6.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Cyclopropylmethyl)-2-(3,4-difluorophenyl)-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45187126
2-(3,4-Difluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45192302
2-(3-Fluorophenyl)-8-methoxy-5-(4,4,4-trifluorobutyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 45215744
3,3-Dibutyl-2,3,4,5-tetrahydro-7-fluoro-5-(4'-methoxyphenyl)-1,5-benzothiazepine 1,1-dioxide
CID 59925766
3,3-Dibutyl-2,3,4,5-tetrahydro-7-fluoro-5-(4'-methoxyphenyl)-1,5-benzothiazepine
CID 59925796
7-Fluoro-5-(4-methoxyphenyl)-3,3-dimethyl-2,4-dihydro-1lambda6,5-benzothiazepine 1,1-dioxide
CID 60083557
3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one
CID 146268760
3,3-dibutyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one
CID 146268835
3-Butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
CID 146268858
3,3-Dibutyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1,5-benzothiazepine
CID 146268859
3-butyl-3-ethyl-7-fluoro-8-methoxy-4,5-dihydro-2H-1,5-benzothiazepine
CID 146268891
3,3-Dibutyl-7-fluoro-8-methoxy-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepine 1,1-dioxide
CID 146268902

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine?
The IUPAC name of 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine (CID 154673939) is 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine?
The canonical SMILES for 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine is CCCCC1(CC)CSc2cc(OC)c(C)cc2N(c2ccc(F)cc2)C1.
What is the InChIKey of 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine?
The InChIKey is QWCKIDRPPPFANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNOS/c1-5-7-12-23(6-2)15-25(19-10-8-18(24)9-11-19)20-13-17(3)21(26-4)14-22(20)27-16-23/h8-11,13-14H,5-7,12,15-16H2,1-4H3.
What are the key properties of 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine?
3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine has a molecular weight of 387.56 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-(4-fluorophenyl)-8-methoxy-7-methyl-2,4-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 154673939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).